REMARK Name = BDB039035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.542 2.559 0.373 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.882 1.384 0.686 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.428 1.388 0.579 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.785 0.025 0.660 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.537 -1.137 0.902 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.905 -2.383 0.965 0.00 0.00 +0.010 A ATOM 7 C LIG 1 1.505 -2.551 0.822 0.00 0.00 -0.008 A ATOM 8 C LIG 1 0.765 -1.368 0.566 0.00 0.00 +0.073 A ATOM 9 N LIG 1 -0.569 -1.064 0.319 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -0.689 0.312 0.197 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.487 0.887 0.302 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.036 -1.045 1.038 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.391 -0.117 0.507 0.00 0.00 +0.095 A ATOM 14 C LIG 1 5.479 0.338 1.506 0.00 0.00 +0.116 C ATOM 15 O LIG 1 4.999 3.539 -0.125 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.979 1.068 -0.012 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.860 2.004 -1.233 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.840 3.168 -1.148 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -2.563 4.053 0.074 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.946 3.284 1.255 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.377 1.818 1.275 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.848 4.734 0.490 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.676 4.316 1.283 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.045 5.900 -0.153 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.902 6.225 0.195 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.584 3.706 0.359 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.868 2.513 0.678 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.687 -1.982 0.188 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 C LIG 1 -2.054 -2.256 -1.272 0.00 0.00 +0.057 C BRANCH 29 30 ATOM 30 C LIG 1 -3.280 -3.129 -1.376 0.00 0.00 -0.046 A ATOM 31 C LIG 1 -3.162 -4.489 -1.687 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -4.297 -5.298 -1.763 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.559 -4.756 -1.530 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.689 -3.403 -1.223 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.556 -2.592 -1.147 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 9 28 BRANCH 7 36 ATOM 36 C LIG 1 0.964 -3.958 0.957 0.00 0.00 +0.155 C BRANCH 36 37 ATOM 37 C LIG 1 0.734 -4.609 -0.339 0.00 0.00 +0.067 C ATOM 38 N LIG 1 0.535 -5.141 -1.351 0.00 0.00 -0.196 NA ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 9